PrAs(HO3)2
Alexandria ALEXAlex-ID: agm007482912 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_229_spg12
PrAs2(HO2)5 PrO9 PrAsO4 H2O
2024-07-09 15:29:09.833230
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007482912).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007482912
data_agm007482912
_cell_length_a 4.59484
_cell_length_b 5.42091
_cell_length_c 4.99087
_cell_angle_alpha 95.16631
_cell_angle_beta 113.07448
_cell_angle_gamma 106.13613
_cell_volume 107.04174
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 Pr 0.00000 0.00000 0.50000 1.00000
As1 As 0.00000 0.50000 0.00000 1.00000
H1 H 0.47593 0.32145 0.14568 1.00000
H2 H 0.52407 0.67855 0.85432 1.00000
O1 O 0.22107 0.25403 0.02236 1.00000
O2 O 0.84597 0.34967 0.25547 1.00000
O3 O 0.63886 0.24142 0.69859 1.00000
O4 O 0.15403 0.65033 0.74453 1.00000
O5 O 0.36114 0.75858 0.30141 1.00000
O6 O 0.77893 0.74597 0.97764 1.00000
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